REMARK Name = BDB013547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.331 -1.480 3.212 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.138 -1.762 2.341 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.155 -1.560 0.947 0.00 0.00 -0.028 A ATOM 4 C LIG 1 1.000 -1.867 0.197 0.00 0.00 +0.009 A ATOM 5 C LIG 1 2.175 -2.339 0.801 0.00 0.00 -0.043 A ATOM 6 C LIG 1 2.179 -2.502 2.192 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.043 -2.212 2.950 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.389 -1.109 0.191 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -2.081 0.101 0.722 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -1.230 1.552 0.472 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -1.148 1.827 -0.947 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -0.014 1.506 1.257 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -2.292 2.758 1.202 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -3.569 3.012 0.708 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -4.312 4.053 1.288 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -3.811 4.800 2.356 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -2.547 4.520 2.859 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -4.249 2.392 -0.294 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -3.974 1.047 -0.705 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -5.290 0.547 -1.312 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -1.786 3.506 2.281 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -3.549 0.098 0.429 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 3.420 -2.719 0.009 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 3.654 -1.805 -1.172 0.00 0.00 +0.007 C ATOM 25 C LIG 1 4.135 -0.387 -0.948 0.00 0.00 +0.045 C ATOM 26 C LIG 1 5.048 -1.403 -1.583 0.00 0.00 +0.015 C BRANCH 25 27 ATOM 27 C LIG 1 3.472 0.718 -1.798 0.00 0.00 +0.086 A ATOM 28 N LIG 1 3.694 0.934 -3.127 0.00 0.00 -0.134 NA ATOM 29 N LIG 1 2.910 1.936 -3.510 0.00 0.00 -0.066 NA ATOM 30 N LIG 1 2.208 2.330 -2.430 0.00 0.00 -0.254 N ATOM 31 C LIG 1 1.254 3.401 -2.538 0.00 0.00 +0.174 C ATOM 32 C LIG 1 2.529 1.597 -1.330 0.00 0.00 +0.133 A ENDBRANCH 25 27 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 3.445 -4.202 -0.378 0.00 0.00 +0.129 C BRANCH 33 34 ATOM 34 C LIG 1 2.430 -4.586 -1.420 0.00 0.00 +0.305 C ATOM 35 O LIG 1 1.243 -4.802 -1.246 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 2.964 -4.680 -2.654 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 2.208 -4.920 -3.229 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 5 23 TORSDOF 8